2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde

C18H16ClNO — CID 14914493

IUPAC2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde
SMILESO=Cc1c(Cl)n(CCCc2ccccc2)c2ccccc12
InChIInChI=1S/C18H16ClNO/c19-18-16(13-21)15-10-4-5-11-17(15)20(18)12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2
InChIKeyVWOHHTRNQBBPTP-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.74
Rot. Bonds5

About 2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde

2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde (PubChem CID 14914493) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde
PubChem CID14914493
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde
SMILESO=Cc1c(Cl)n(CCCc2ccccc2)c2ccccc12
InChIInChI=1S/C18H16ClNO/c19-18-16(13-21)15-10-4-5-11-17(15)20(18)12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2
InChIKeyVWOHHTRNQBBPTP-UHFFFAOYSA-N
XLogP4.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde
CID 53386953
1-benzyl-2,7-dichloroindole-3-carbaldehyde
CID 82269368
5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 63266103
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
1-butyl-2,6-dichloroindole-3-carbaldehyde
CID 82269726
1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde
CID 82269294
4-(2-carbazol-9-ylethyl)benzaldehyde
CID 102156991
5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde
CID 63266182
1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde
CID 53277875
1-(3-methoxypropyl)-2-methylindole-3-carbaldehyde
CID 59177546
(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one
CID 157329260
1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
CID 174681099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde?
The IUPAC name of 2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde (CID 14914493) is 2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde.
What is the SMILES notation for 2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde?
The canonical SMILES for 2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde is O=Cc1c(Cl)n(CCCc2ccccc2)c2ccccc12.
What is the InChIKey of 2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde?
The InChIKey is VWOHHTRNQBBPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-18-16(13-21)15-10-4-5-11-17(15)20(18)12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2.
What are the key properties of 2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde?
2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde has a molecular weight of 297.79 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde is sourced from PubChem (CID 14914493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).